2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid

C28H25N7O3S — CID 11584683

IUPAC2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
SMILESO=C(NC(Cc1cccc(CSc2ncnc3[nH]ncc23)n1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25N7O3S/c36-27(37)23(33-28(38)34-24(18-8-3-1-4-9-18)19-10-5-2-6-11-19)14-20-12-7-13-21(32-20)16-39-26-22-15-31-35-25(22)29-17-30-26/h1-13,15,17,23-24H,14,16H2,(H,36,37)(H2,33,34,38)(H,29,30,31,35)
InChIKeyCGODFSMUWHNYGM-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.12
Rot. Bonds10

About 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid

2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid (PubChem CID 11584683) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
PubChem CID11584683
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC Name2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
SMILESO=C(NC(Cc1cccc(CSc2ncnc3[nH]ncc23)n1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25N7O3S/c36-27(37)23(33-28(38)34-24(18-8-3-1-4-9-18)19-10-5-2-6-11-19)14-20-12-7-13-21(32-20)16-39-26-22-15-31-35-25(22)29-17-30-26/h1-13,15,17,23-24H,14,16H2,(H,36,37)(H2,33,34,38)(H,29,30,31,35)
InChIKeyCGODFSMUWHNYGM-UHFFFAOYSA-N
XLogP4.12
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The IUPAC name of 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid (CID 11584683) is 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The canonical SMILES for 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid is O=C(NC(Cc1cccc(CSc2ncnc3[nH]ncc23)n1)C(=O)O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
The InChIKey is CGODFSMUWHNYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S/c36-27(37)23(33-28(38)34-24(18-8-3-1-4-9-18)19-10-5-2-6-11-19)14-20-12-7-13-21(32-20)16-39-26-22-15-31-35-25(22)29-17-30-26/h1-13,15,17,23-24H,14,16H2,(H,36,37)(H2,33,34,38)(H,29,30,31,35).
What are the key properties of 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid?
2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylcarbamoylamino)-3-[6-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 11584683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).